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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
CPZ CPZ '4-(4-CHLOROPHENYL)IMIDAZOLE ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPZ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CPZ CL CL CL 0.000 0.000 0.000 0.000
CPZ C9 C CR6 0.000 -1.405 -0.274 -0.956
CPZ C10 C CR16 0.000 -2.664 0.066 -0.460
CPZ H10 H H 0.000 -2.757 0.502 0.528
CPZ C8 C CR16 0.000 -1.285 -0.835 -2.227
CPZ H8 H H 0.000 -0.308 -1.099 -2.613
CPZ C7 C CR16 0.000 -2.424 -1.055 -3.003
CPZ H7 H H 0.000 -2.331 -1.491 -3.990
CPZ C6 C CR6 0.000 -3.682 -0.715 -2.506
CPZ C11 C CR16 0.000 -3.802 -0.155 -1.235
CPZ H11 H H 0.000 -4.779 0.109 -0.850
CPZ C4 C CR5 0.000 -4.860 -0.943 -3.307
CPZ N3 N NR15 0.000 -4.963 -1.951 -4.221
CPZ HN3 H H 0.000 -4.232 -2.655 -4.447
CPZ C5 C CR15 0.000 -6.205 -1.863 -4.785
CPZ H5 H H 0.000 -6.574 -2.536 -5.550
CPZ N1 N NRD5 0.000 -6.898 -0.863 -4.287
CPZ C2 C CR15 0.000 -6.063 -0.285 -3.363
CPZ H2 H H 0.000 -6.320 0.577 -2.760
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CPZ CL n/a C9 START
CPZ C9 CL C8 .
CPZ C10 C9 H10 .
CPZ H10 C10 . .
CPZ C8 C9 C7 .
CPZ H8 C8 . .
CPZ C7 C8 C6 .
CPZ H7 C7 . .
CPZ C6 C7 C4 .
CPZ C11 C6 H11 .
CPZ H11 C11 . .
CPZ C4 C6 N3 .
CPZ N3 C4 C5 .
CPZ HN3 N3 . .
CPZ C5 N3 N1 .
CPZ H5 C5 . .
CPZ N1 C5 C2 .
CPZ C2 N1 H2 .
CPZ H2 C2 . END
CPZ C11 C10 . ADD
CPZ C4 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
CPZ C11 C10 double 1.390 0.020
CPZ C11 C6 single 1.390 0.020
CPZ H11 C11 single 1.083 0.020
CPZ C10 C9 single 1.390 0.020
CPZ H10 C10 single 1.083 0.020
CPZ C8 C9 double 1.390 0.020
CPZ C9 CL single 1.795 0.020
CPZ C7 C8 single 1.390 0.020
CPZ H8 C8 single 1.083 0.020
CPZ C6 C7 double 1.390 0.020
CPZ H7 C7 single 1.083 0.020
CPZ C4 C6 single 1.490 0.020
CPZ C4 C2 double 1.387 0.020
CPZ N3 C4 single 1.340 0.020
CPZ C2 N1 single 1.350 0.020
CPZ H2 C2 single 1.083 0.020
CPZ N1 C5 double 1.350 0.020
CPZ C5 N3 single 1.350 0.020
CPZ H5 C5 single 1.083 0.020
CPZ HN3 N3 single 1.040 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
CPZ CL C9 C10 120.000 3.000
CPZ CL C9 C8 120.000 3.000
CPZ C10 C9 C8 120.000 3.000
CPZ C9 C10 H10 120.000 3.000
CPZ C9 C10 C11 120.000 3.000
CPZ H10 C10 C11 120.000 3.000
CPZ C9 C8 H8 120.000 3.000
CPZ C9 C8 C7 120.000 3.000
CPZ H8 C8 C7 120.000 3.000
CPZ C8 C7 H7 120.000 3.000
CPZ C8 C7 C6 120.000 3.000
CPZ H7 C7 C6 120.000 3.000
CPZ C7 C6 C11 120.000 3.000
CPZ C7 C6 C4 120.000 3.000
CPZ C11 C6 C4 120.000 3.000
CPZ C6 C11 H11 120.000 3.000
CPZ C6 C11 C10 120.000 3.000
CPZ H11 C11 C10 120.000 3.000
CPZ C6 C4 N3 108.000 3.000
CPZ C6 C4 C2 126.000 3.000
CPZ N3 C4 C2 108.000 3.000
CPZ C4 N3 HN3 126.000 3.000
CPZ C4 N3 C5 108.000 3.000
CPZ HN3 N3 C5 126.000 3.000
CPZ N3 C5 H5 126.000 3.000
CPZ N3 C5 N1 108.000 3.000
CPZ H5 C5 N1 126.000 3.000
CPZ C5 N1 C2 108.000 3.000
CPZ N1 C2 H2 126.000 3.000
CPZ N1 C2 C4 108.000 3.000
CPZ H2 C2 C4 126.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
CPZ CONST_1 CL C9 C10 C11 180.000 0.000 0
CPZ CONST_2 CL C9 C8 C7 180.000 0.000 0
CPZ CONST_3 C9 C8 C7 C6 0.000 0.000 0
CPZ CONST_4 C8 C7 C6 C4 180.000 0.000 0
CPZ CONST_5 C7 C6 C11 C10 0.000 0.000 0
CPZ CONST_6 C6 C11 C10 C9 0.000 0.000 0
CPZ var_1 C7 C6 C4 N3 29.964 20.000 1
CPZ CONST_7 C6 C4 C2 N1 180.000 0.000 0
CPZ CONST_8 C6 C4 N3 C5 180.000 0.000 0
CPZ CONST_9 C4 N3 C5 N1 0.000 0.000 0
CPZ CONST_10 N3 C5 N1 C2 0.000 0.000 0
CPZ CONST_11 C5 N1 C2 C4 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
CPZ plan-1 C11 0.020
CPZ plan-1 C10 0.020
CPZ plan-1 C6 0.020
CPZ plan-1 H11 0.020
CPZ plan-1 C9 0.020
CPZ plan-1 C8 0.020
CPZ plan-1 C7 0.020
CPZ plan-1 H10 0.020
CPZ plan-1 CL 0.020
CPZ plan-1 H8 0.020
CPZ plan-1 H7 0.020
CPZ plan-1 C4 0.020
CPZ plan-2 C4 0.020
CPZ plan-2 C6 0.020
CPZ plan-2 C2 0.020
CPZ plan-2 N3 0.020
CPZ plan-2 N1 0.020
CPZ plan-2 C5 0.020
CPZ plan-2 H2 0.020
CPZ plan-2 H5 0.020
CPZ plan-2 HN3 0.020
# ------------------------------------------------------
|
